Information card for entry 1513158

Structure parameters

• Formula: C18 H17 N O4 S
• Calculated formula: C18 H17 N O4 S
• SMILES: S(=O)(=O)(N1C=Cc2c(cccc2)C21OCCO2)c1ccc(cc1)C
• Title of publication: Cu-Catalyzed 1,2-Dihydroisoquinolines Synthesis fromo-Ethynyl Benzacetals and Sulfonyl Azides
• Authors of publication: Sun, Lang; Zhu, Yuanxun; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5894
• a: 14.9906 ± 0.0009 Å
• b: 7.8091 ± 0.0004 Å
• c: 14.0672 ± 0.0008 Å
• α: 90°
• β: 92.142 ± 0.005°
• γ: 90°
• Cell volume: 1645.6 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No